52921899 -OEChem-04232417453D 56 56 0 1 0 0 0 0 0999 V2000 3.4424 1.4863 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 3.2920 1.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -1.4704 -2.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 0.7913 -2.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 1.5588 -0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6400 2.5083 0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8318 0.4012 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 2.4149 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -0.8362 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 2.2741 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 2.1831 1.1497 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6556 -1.8300 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -1.8388 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.5677 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 0.8866 1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 -2.5581 1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 -3.3200 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 0.7732 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 0.1733 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -0.4602 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 -3.3497 2.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 0.1696 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 -0.4064 -3.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 -0.2750 -2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3538 1.9255 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 3.5256 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 0.6950 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 0.1393 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 2.4865 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 -0.9142 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 2.2200 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 2.2445 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -2.6904 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 -2.3362 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -0.8294 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 -2.1047 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 -3.6059 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 0.0148 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 0.8830 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 -3.0230 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -1.5264 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -4.3489 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 -2.8506 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8058 1.2162 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 4.1043 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 0.1373 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -1.5217 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -0.4420 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -3.8457 3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 -2.3358 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6375 -3.8957 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 1.2493 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 0.0550 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -1.4652 -3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 0.0987 -3.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -1.3727 -2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 11 1 0 0 0 0 2 45 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 52921899 > 1.4 > 3 62 76 159 161 78 68 69 191 99 183 43 166 58 150 221 11 117 223 144 187 156 97 169 105 135 98 57 228 125 82 38 248 67 2 124 192 233 226 66 142 252 112 239 211 130 104 160 265 127 18 53 197 214 60 195 94 110 30 235 260 240 139 151 227 186 213 40 133 5 73 184 29 116 35 128 205 86 39 45 182 198 266 157 22 209 119 90 244 51 52 21 120 121 173 96 106 189 208 168 171 193 6 177 41 170 63 26 36 140 46 108 70 224 216 59 220 136 123 28 231 236 92 196 32 20 247 146 181 218 245 257 222 81 17 111 107 225 89 253 143 242 254 163 145 129 185 176 72 190 203 100 7 49 258 246 34 232 64 212 55 180 132 47 165 138 126 207 217 75 206 153 95 261 149 263 101 162 102 74 8 77 118 141 15 23 114 115 54 14 229 178 122 103 230 200 237 152 234 25 250 238 109 262 256 83 71 48 16 167 201 174 137 87 255 154 61 158 84 113 264 19 56 251 33 241 50 215 93 202 10 9 194 31 148 88 79 13 249 210 259 188 1 85 27 147 131 42 44 164 179 243 24 80 219 65 172 12 199 37 155 175 91 204 4 134 > 29 1 -0.3 10 -0.29 11 0.42 12 -0.29 13 0.14 15 0.14 18 -0.29 19 -0.29 2 -0.68 20 0.14 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 31 0.15 33 0.15 4 -0.57 44 0.15 45 0.4 46 0.15 5 -0.05 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 > 14.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 12 13 14 16 17 hydrophobe > 24 > 1 > 2 > 3 > 0 > 0 > 1 > 1 > 0327862B00000003 > 15.3033 > 45.73 > 10816530 23 17313114080554388165 10838868 49 15598378001563803207 11427363 43 16529149916249585251 12156800 1 16753330690524403634 12539773 59 17702676440585572537 13615921 28 18340773654141693119 14279260 333 18051431582511353686 15403338 16 17975422313306261897 19026451 147 17485046959973142807 238 59 17677878055248556238 35225 105 17832165070148003943 3524813 1 17749396940002160298 4409770 3 15822099665256768696 445580 8 17774443772254438717 > 470.43 6.71 4.15 3.35 1.84 2.91 2.76 -0.73 1.2 0.89 -3.66 -3.14 -0.24 0.56 > 903.264 > 285.9 > 2 5 10 $$$$